Soft Phonon Modes Leading to Ultralow Thermal Conductivity and High Thermoelectric Performance in AgCuTe

Angewandte Chemie
Subhajit RoychowdhuryKanishka Biswas

Abstract

Crystalline solids with intrinsically low lattice thermal conductivity (κL ) are crucial to realizing high-performance thermoelectric (TE) materials. Herein, we show an ultralow κL of 0.35 Wm-1  K-1 in AgCuTe, which has a remarkable TE figure-of-merit, zT of 1.6 at 670 K when alloyed with 10 mol % Se. First-principles DFT calculation reveals several soft phonon modes in its room-temperature hexagonal phase, which are also evident from low-temperature heat-capacity measurement. These phonon modes, dominated by Ag vibrations, soften further with temperature giving a dynamic cation disorder and driving the superionic transition. Intrinsic factors cause an ultralow κL in the room-temperature hexagonal phase, while the dynamic disorder of Ag/Cu cations leads to reduced phonon frequencies and mean free paths in the high-temperature rocksalt phase. Despite the cation disorder at elevated temperatures, the crystalline conduits of the rigid anion sublattice give a high power factor.

References

Oct 30, 2009·Angewandte Chemie·Joseph R SootsmanMercouri G Kanatzidis
Mar 13, 2012·Nature Materials·Huili LiuG Jeffrey Snyder
Sep 22, 2012·Nature·Kanishka BiswasMercouri G Kanatzidis
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Apr 23, 2013·Nature Materials·S IshiwataY Tokura
Apr 29, 2014·Nature Communications·Sangyeop LeeGang Chen
Aug 20, 2014·Journal of the American Chemical Society·Satya N GuinKanishka Biswas
Oct 8, 2014·Proceedings of the National Academy of Sciences of the United States of America·Wujie QiuWenqing Zhang
Feb 27, 2016·Angewandte Chemie·Manoj K JanaKanishka Biswas
Sep 1, 2016·Chemical Reviews·Gangjian TanMercouri G Kanatzidis
Oct 7, 2016·Journal of the American Chemical Society·Guodong TangLi-Dong Zhao
Mar 7, 2017·Journal of the American Chemical Society·Manoj K JanaKanishka Biswas
Apr 19, 2017·Journal of the American Chemical Society·Gangjian TanMercouri G Kanatzidis

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Citations

May 12, 2018·Chemical Communications : Chem Comm·Ananya BanikKanishka Biswas
Nov 20, 2020·Chemical Communications : Chem Comm·Hong ChenXin-Tao Wu
Feb 13, 2021·Science·Subhajit RoychowdhuryKanishka Biswas
Nov 5, 2020·Angewandte Chemie·Biplab KoleyPartha P Jana
Apr 23, 2021·Chemical Communications : Chem Comm·Moinak DuttaKanishka Biswas
Jun 18, 2021·Chemical Society Reviews·Yun ZhengMercouri G Kanatzidis
Jul 31, 2021·ACS Applied Materials & Interfaces·Jing JiangChao Wang
Dec 6, 2019·Journal of the American Chemical Society·Moinak DuttaKanishka Biswas
Aug 14, 2020·Journal of the American Chemical Society·Yubo LuoMercouri G Kanatzidis
Nov 6, 2020·ACS Applied Materials & Interfaces·Jie ChenZhi-Gang Chen
Oct 16, 2021·Nanotechnology·W Y JiaoH J Liu
Dec 25, 2021·ACS Applied Materials & Interfaces·Xianxiu QiuXun Shi

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